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6- (Dimethoxymethyl) -2-thionicotinonitrile

CAT: 0127-OR29716-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
175277-23-3
Synonyms
6- (Dimethoxymethyl) -2-sulphanylpyridine-3-carbonitrile
MDL Number
MFCD00173693
Purity
=95%
Smiles
COC(OC)c1ccc(C#N)c(S)n1
Storage Conditions
Store at 2-8°C

Chemical Information

6-(Dimethoxymethyl)-2-mercaptonicotinonitrile
CAS Number175277-23-3
PubChem CID2799480
IUPAC Name6-(dimethoxymethyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
Molecular FormulaC9H10N2O2S
Molecular Weight210.26
XLogP0.4
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity347
SMILES
COC(C1=CC=C(C(=S)N1)C#N)OC
InChI
InChI=1S/C9H10N2O2S/c1-12-9(13-2)7-4-3-6(5-10)8(14)11-7/h3-4,9H,1-2H3,(H,11,14)
InChIKey
LUCKKEJFFWYHFJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-(Dimethoxymethyl)-2-mercaptonicotinonitrile
CAS: 175277-23-3
CID: 2799480
Formula: C9H10N2O2S
MW: 210.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.26
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass210.04629874
Monoisotopic Mass210.04629874
Topological Polar Surface Area86.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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